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ID: ALA1733841
Max Phase: Preclinical
Molecular Formula: C16H13N3O3S
Molecular Weight: 327.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)cc1O
Standard InChI: InChI=1S/C16H13N3O3S/c20-11-6-7-12(13(21)8-11)14(22)9-23-16-17-15(18-19-16)10-4-2-1-3-5-10/h1-8,20-21H,9H2,(H,17,18,19)
Standard InChI Key: QKYBIHYRNILZDG-UHFFFAOYSA-N
Associated Targets(Human)
Alkaline phosphatase placental-like 1197 Activities
Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 327.37 | Molecular Weight (Monoisotopic): 327.0678 | AlogP: 2.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.71 | CX Basic pKa: 1.68 | CX LogP: 3.20 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):